bis((2S,3S)-2,3-dihydroxybutanedioic acid);heptakis(3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate);(2S)-2-hydroxybutanedioic acid;trioxidanylsulfanylbenzene

C158H199Cl7N14O55S — CID 157225779

About bis((2S,3S)-2,3-dihydroxybutanedioic acid);heptakis(3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate);(2S)-2-hydroxybutanedioic acid;trioxidanylsulfanylbenzene

bis((2S,3S)-2,3-dihydroxybutanedioic acid);heptakis(3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate);(2S)-2-hydroxybutanedioic acid;trioxidanylsulfanylbenzene (PubChem CID 157225779) has the molecular formula C158H199Cl7N14O55S and a molecular weight of 3454.61 g/mol. Its IUPAC name is bis((2S,3S)-2,3-dihydroxybutanedioic acid);heptakis(3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate);(2S)-2-hydroxybutanedioic acid;trioxidanylsulfanylbenzene.

Molecular Properties

• Compound Name: bis((2S,3S)-2,3-dihydroxybutanedioic acid);heptakis(3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate);(2S)-2-hydroxybutanedioic acid;trioxidanylsulfanylbenzene
• PubChem CID: 157225779
• Molecular Formula: C158H199Cl7N14O55S
• Molecular Weight: 3454.61 g/mol
• Exact Mass: 3449.07
• IUPAC Name: bis((2S,3S)-2,3-dihydroxybutanedioic acid);heptakis(3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate);(2S)-2-hydroxybutanedioic acid;trioxidanylsulfanylbenzene
• SMILES: CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=C(O)C[C@H](O)C(=O)O.O=C(O)[C@@H](O)[C@H](O)C(=O)O.O=C(O)[C@@H](O)[C@H](O)C(=O)O.OOOSc1ccccc1
• InChI: InChI=1S/7C20H25ClN2O5.C6H6O3S.2C4H6O6.C4H6O5/c7*1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;7-8-9-10-6-4-2-1-3-5-6;2*5-1(3(7)8)2(6)4(9)10;5-2(4(8)9)1-3(6)7/h7*5-8,17,23H,4,9-11,22H2,1-3H3;1-5,7H;2*1-2,5-6H,(H,7,8)(H,9,10);2,5H,1H2,(H,6,7)(H,8,9)/t;;;;;;;;2*1-,2-;2-/m........000/s1
• InChIKey: MLTORPYWSQGGRX-NTHXGLEASA-N
• XLogP: 12.64
• TPSA: 1062.80 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 64
• Rotatable Bonds: 68
• Heavy Atoms: 235
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3454.61
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	64

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((2S,3S)-2,3-dihydroxybutanedioic acid);heptakis(3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate);(2S)-2-hydroxybutanedioic acid;trioxidanylsulfanylbenzene?

The IUPAC name of bis((2S,3S)-2,3-dihydroxybutanedioic acid);heptakis(3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate);(2S)-2-hydroxybutanedioic acid;trioxidanylsulfanylbenzene (CID 157225779) is bis((2S,3S)-2,3-dihydroxybutanedioic acid);heptakis(3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate);(2S)-2-hydroxybutanedioic acid;trioxidanylsulfanylbenzene.

What is the SMILES notation for bis((2S,3S)-2,3-dihydroxybutanedioic acid);heptakis(3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate);(2S)-2-hydroxybutanedioic acid;trioxidanylsulfanylbenzene?

The canonical SMILES for bis((2S,3S)-2,3-dihydroxybutanedioic acid);heptakis(3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate);(2S)-2-hydroxybutanedioic acid;trioxidanylsulfanylbenzene is CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O=C(O)C[C@H](O)C(=O)O.O=C(O)[C@@H](O)[C@H](O)C(=O)O.O=C(O)[C@@H](O)[C@H](O)C(=O)O.OOOSc1ccccc1.

What is the InChIKey of bis((2S,3S)-2,3-dihydroxybutanedioic acid);heptakis(3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate);(2S)-2-hydroxybutanedioic acid;trioxidanylsulfanylbenzene?

The InChIKey is MLTORPYWSQGGRX-NTHXGLEASA-N. The full InChI is InChI=1S/7C20H25ClN2O5.C6H6O3S.2C4H6O6.C4H6O5/c7*1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;7-8-9-10-6-4-2-1-3-5-6;2*5-1(3(7)8)2(6)4(9)10;5-2(4(8)9)1-3(6)7/h7*5-8,17,23H,4,9-11,22H2,1-3H3;1-5,7H;2*1-2,5-6H,(H,7,8)(H,9,10);2,5H,1H2,(H,6,7)(H,8,9)/t;;;;;;;;2*1-,2-;2-/m........000/s1.

What are the key properties of bis((2S,3S)-2,3-dihydroxybutanedioic acid);heptakis(3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate);(2S)-2-hydroxybutanedioic acid;trioxidanylsulfanylbenzene?

bis((2S,3S)-2,3-dihydroxybutanedioic acid);heptakis(3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate);(2S)-2-hydroxybutanedioic acid;trioxidanylsulfanylbenzene has a molecular weight of 3454.61 g/mol, XLogP of 12.64, 68 rotatable bonds, 26 hydrogen bond donors, and 64 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2S,3S)-2,3-dihydroxybutanedioic acid);heptakis(3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate);(2S)-2-hydroxybutanedioic acid;trioxidanylsulfanylbenzene is sourced from PubChem (CID 157225779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).